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Editor: damberger
Time: 2008/05/02 16:55:28 GMT+0
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Integrator Issues

 The Integrator intensity deconvolution has some difficulty with closely approaching peaks. In these cases it occasionally returns very large or negative intensities despite the fact the that the spectrum shows positive intensities at the peak positions. See Issue <a href="http://www.cara.ethz.ch/Tracker/0639">0639</a> for details. One of the following strategies can be used to avoid this problem:

 1. After integration, sort the peaklist by intensity and check the highest intensity peaks and negative intensity peaks by double-clicking them. Move anomolous peaks (disagreement with spectrum) further apart or very close together (this will force Integrator to assign each of them half of the total intensity). Reintegrate and check peaks again.

 2. Avoid the deconvolution altogether by adjusting the PeakModel so that the PeakWidths are very small.

 3. Use the script "CopyPeakAmpToVol.lua":ScriptsToModifyProjects to copy the actual intensity of the spectrum at each peak position into the volume column. Immediately write out the peaklist.

 4. Use the alternate Integrator method "Base Rectangle Intensity Sum":IntegrationMethods to integrate a rectangle whose dimensions are determined by the PeakModel Width parameters. 

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Integrator Issues

The Integrator intensity deconvolution has some difficulty with closely approaching peaks. In these cases it occasionally returns very large or negative intensities despite the fact the that the spectrum shows positive intensities at the peak positions. See Issue 0639 for details. One of the following strategies can be used to avoid this problem:

  1. After integration, sort the peaklist by intensity and check the highest intensity peaks and negative intensity peaks by double-clicking them. Move anomolous peaks (disagreement with spectrum) further apart or very close together (this will force Integrator to assign each of them half of the total intensity). Reintegrate and check peaks again.
  2. Avoid the deconvolution altogether by adjusting the PeakModel so that the PeakWidths? are very small.
  3. Use the script CopyPeakAmpToVol.lua to copy the actual intensity of the spectrum at each peak position into the volume column. Immediately write out the peaklist.
  4. Use the alternate Integrator method Base Rectangle Intensity Sum to integrate a rectangle whose dimensions are determined by the PeakModel Width parameters.

Return to IntroToIntegration